CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36116 (11745)

Formula C₉H₈O

MW 132.16

InChIKey PRZZTRULFLCGBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 0.2353

PSA 9.23

MR 40.514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.34307

PM7_Total_Energy_ev -1507.21372

PM7_Electronic_Energy_ev -7407.93019

PM7_Dipole_Debye 0.21435

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 164.02

PM7_COSMO_Volue_cubic_ang 162.61

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 2.616828772239576

OPENEYE_Name 3~{H}-isochromene

SMILES c1ccc2=COCC=c2c1

Canonical_SMILES O1CC=c2c(=C1)cccc2

InChI 1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2

InChI_3D 1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2

AuxInfo 1/0/N:1,2,3,4,5,9,6,7,8,10/rA:18nCCCCCCCCCOHHHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s9;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;2.6051,2.0109,0;3.9687,.0821,0;3.6456,-.474,0;

Duplicates ChEBI36116

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36116.sdf

Formula	C₉H₈O
MW	132.16
InChIKey	PRZZTRULFLCGBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	0.2353
PSA	9.23
MR	40.514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.34307
PM7_Total_Energy_ev	-1507.21372
PM7_Electronic_Energy_ev	-7407.93019
PM7_Dipole_Debye	0.21435
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	164.02
PM7_COSMO_Volue_cubic_ang	162.61
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	2.616828772239576
OPENEYE_Name	3~{H}-isochromene
SMILES	c1ccc2=COCC=c2c1
Canonical_SMILES	O1CC=c2c(=C1)cccc2
InChI	1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2
InChI_3D	1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2
AuxInfo	1/0/N:1,2,3,4,5,9,6,7,8,10/rA:18nCCCCCCCCCOHHHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s9;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;2.6051,2.0109,0;3.9687,.0821,0;3.6456,-.474,0;
Duplicates	ChEBI36116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36116.sdf